Computer-assisted design of novel 1,4-dihydropyridine calcium channel blockers

Abstract

The rational design of novel 1,4-dihydropyridine calcium channel blockers (CCBs) is reported in this study. First, a quantitative structure-activity relationship (QSAR) modelling was carried out to predict the pIC50 of new drug-like compounds that are miscellany of the substructures of the most active molecules within the data-set. Subsequently, the descriptors based on multivariate image analysis were analysed using principal component analysis for pattern recognition, i.e. to classify drug-like compounds into three levels of efficacy according to the substituents. The QSAR estimations were validated by docking studies, which have not been carried out extensively for CCB in current studies in the field, and insights about absorption, distribution, metabolism and excretion (ADME) properties are given.